butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium

C27H55N2O2+ — CID 87178464

IUPACbutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC
InChIInChI=1S/C27H55N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-24-29(5,23-11-8-3)27(31)25-26(30)28(4)22-10-7-2/h6-25H2,1-5H3/q+1
InChIKeyIHRNFIXFFWUYEQ-UHFFFAOYSA-N
MW439.75 g/mol
LogP7.11
Rot. Bonds21

About butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium

butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium (PubChem CID 87178464) has the molecular formula C27H55N2O2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium.

Molecular Properties

Compound Namebutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium
PubChem CID87178464
Molecular FormulaC27H55N2O2+
Molecular Weight439.75 g/mol
Exact Mass439.43
IUPAC Namebutyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC
InChIInChI=1S/C27H55N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-24-29(5,23-11-8-3)27(31)25-26(30)28(4)22-10-7-2/h6-25H2,1-5H3/q+1
InChIKeyIHRNFIXFFWUYEQ-UHFFFAOYSA-N
XLogP7.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium?
The IUPAC name of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium (CID 87178464) is butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium.
What is the SMILES notation for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium?
The canonical SMILES for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(CCCC)C(=O)CC(=O)N(C)CCCC.
What is the InChIKey of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium?
The InChIKey is IHRNFIXFFWUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-24-29(5,23-11-8-3)27(31)25-26(30)28(4)22-10-7-2/h6-25H2,1-5H3/q+1.
What are the key properties of butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium?
butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium has a molecular weight of 439.75 g/mol, XLogP of 7.11, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium is sourced from PubChem (CID 87178464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).